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PUBCHEM-ZINC02013092

 MMsINC code: MMs02850353
Type: Neutral
Formula: C12H23N5
SMILES:   n1c(nc(nc1NCCCC)NCCCC)C
InChI:   InChI=1/C12H23N5/c1-4-6-8-13-11-15-10(3)16-12(17-11)14-9-7-5-2/h4-9H2,1-3H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-56.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -3.32729  SlogP: 2.60402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155282  Sterimol/B1: 2.11151  Sterimol/B2: 2.37497  Sterimol/B3: 2.51279
  Sterimol/B4: 6.6335  Sterimol/L: 19.3893 
 
 Surface and Volume Properties
  Accessible surface: 555.649  Positive charged surface: 442.219  Negative charged surface: 113.43  Volume: 259.75
  Hydrophobic surface: 405.317  Hydrophilic surface: 150.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.